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CHEBI:224066 - Verticillin E

ChEBI IDCHEBI:224066
ChEBI NameVerticillin E
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SubmitterMetaboLights
DownloadsMolfile
FormulaC32H28N6O8S4
Net Charge0
Average Mass752.878
Monoisotopic Mass752.08515
SMILESCC(=O)[C@@]12SS[C@]3(C(=O)N1C)[C@@H](O)C1([C@@]45c6ccccc6N[C@@H]4N4C(=O)[C@]6(C(C)=O)SS[C@]4(C(=O)N6C)[C@H]5O)c4ccccc4N[C@@H]1N3C2=O
InChIInChI=1S/C32H28N6O8S4/c1-13(39)29-25(45)37-21-27(15-9-5-7-11-17(15)33-21,19(41)31(37,49-47-29)23(43)35(29)3)28-16-10-6-8-12-18(16)34-22(28)38-26(46)30(14(2)40)36(4)24(44)32(38,20(28)42)50-48-30/h5-12,19-22,33-34,41-42H,1-4H3/t19-,20-,21+,22+,27+,28?,29-,30-,31-,32-/m0/s1
InChIKeyNZMULNGUSBQWIQ-JUSJRSNUSA-N
Species of MetaboliteComponentSourceComments
Clonostachys rosea f. catenulata (ncbitaxon:62888) - PubMed (10346956)
ChEBI Ontology
Outgoing Relation(s)
Verticillin E (CHEBI:224066) is a pyrroloindole (CHEBI:48133)
IUPAC Name 
(1S,2S,3S,11R,14S)-14-acetyl-3-[(1S,2S,3S,11R,14S)-14-acetyl-2-hydroxy-18-methyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-trien-3-yl]-2-hydroxy-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-triene-13,17-dione
Manual XrefsDatabases
23339052ChemSpider